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CopyAtoms_SaturateDanglingBonds.hpp@ 4fc0ea

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Candidate_v1.6.1 ChemicalSpaceEvaluator TremoloParser_IncreasedPrecision

Last change on this file since 4fc0ea was 9e1d01, checked in by Frederik Heber <heber@…>, 13 years ago

Added CopyAtoms structure.

this creates a copy of a vector of atoms with as much depth as desired by the user.
this is a hierarchy of functors that each add additional functionality such as also re-creating the bonds, ...

File size: 950 bytes

Rev	Line
[9e1d01]	1	/*
	2	* CopyAtoms_SaturateDanglingBonds.hpp
	3	*
	4	* Created on: Mar 17, 2012
	5	* Author: heber
	6	*/
	7
	8	#ifndef COPYATOMS_SATURATEDANGLINGBONDS_HPP_
	9	#define COPYATOMS_SATURATEDANGLINGBONDS_HPP_
	10
	11
	12	// include config.h
	13	#ifdef HAVE_CONFIG_H
	14	#include <config.h>
	15	#endif
	16
	17	#include "Atom/CopyAtoms/CopyAtomsInterface.hpp"
	18
	19	/** This class extends the implementation of CopyAtoms_withBonds to not only
	20	* copy the atoms and their bonds but also to saturate any dangling ones with
	21	* additional hydrogen atoms.
	22	*
	23	*/
	24	template <class BondCopier>
	25	class CopyAtoms_SaturateDanglingBonds : public BondCopier, virtual public CopyAtomsInterface
	26	{
	27	public:
	28	/** Destructor.
	29	*
	30	*/
	31	virtual ~CopyAtoms_SaturateDanglingBonds()
	32	{}
	33
	34	/** Function to saturate any dangling bonds with additional hydrogen.
	35	*
	36	* @param _atoms vector of atoms to copy
	37	*/
	38	virtual void operator()(const AtomVector &_atoms);
	39	};
	40
	41
	42
	43	#endif /* COPYATOMS_SATURATEDANGLINGBONDS_HPP_ */

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